SID14743525

ID: ALA1586187

PubChem CID: 941209

Max Phase: Preclinical

Molecular Formula: C19H25N3OS

Molecular Weight: 343.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2

Standard InChI:  InChI=1S/C19H25N3OS/c1-19(2)12-16-15(13-23-19)18(24-11-10-22(3)4)21-17(20-16)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3

Standard InChI Key:  URPVZROYJQNEKX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0085    1.2430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    2.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.8305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -2.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 18  1  0
  2 10  1  0
  2 12  1  0
  3  7  1  0
  3  9  2  0
  4  8  2  0
  4  9  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  6  7  2  0
  6  8  1  0
  6 12  1  0
  7 11  1  0
  9 13  1  0
 10 11  1  0
 10 16  1  0
 10 17  1  0
 13 14  2  0
 13 15  1  0
 14 19  1  0
 15 20  2  0
 18 22  1  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1586187

   [2-(7,7-Dimethyl-2-phenyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-ylsulfanyl)-ethyl]-dimethyl-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 343.50

Molecular Weight (Monoisotopic): 343.1718

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 38.25

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.41

CX LogP: 3.91

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays